1-butyl-5-[[[4-(piperidin-1-ium-1-ylmethyl)phenyl]amino]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

Systemtic Name: 1-butyl-5-[[[4-(piperidin-1-ium-1-ylmethyl)phenyl]amino]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione Openeye Name: 1-butyl-5-[[4-(piperidin-1-ium-1-ylmethyl)anilino]methylene]-2-thioxo-hexahydropyrimidine-4,6-dione CAS Name: 1-butyl-5-[[4-(1-piperidin-1-iumylmethyl)anilino]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name: 1-butyl-5-[[4-(piperidin-1-ium-1-ylmethyl)anilino]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione Traditional Name: 1-butyl-5-[[4-(piperidin-1-ium-1-ylmethyl)anilino]methylene]-2-thioxo-hexahydropyrimidine-4,6-quinone Formula: C21H29N4O2S+ MolecularWeight: 401.54556

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=O)C(=CNC2=CC=C(C=C2)C[NH+]3CCCCC3)C(=O)NC1=S

Isomeric SMILES

CCCCN1C(=O)C(=CNC2=CC=C(C=C2)C[NH+]3CCCCC3)C(=O)NC1=S

InChI

InChI=1S/C21H28N4O2S/c1-2-3-13-25-20(27)18(19(26)23-21(25)28)14-22-17-9-7-16(8-10-17)15-24-11-5-4-6-12-24/h7-10,14,22H,2-6,11-13,15H2,1H3,(H,23,26,28)/p+1